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Gradients in P(O 2 ) drive demixing, but we need cation thermokinetics for prediction

Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La 1-x Sr x MnO 3± δ. Dane Morgan, Department of Materials Science and Engineering, University of Wisconsin-Madison.

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Gradients in P(O 2 ) drive demixing, but we need cation thermokinetics for prediction

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  1. Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La1-xSrxMnO3±δ Dane Morgan, Department of Materials Science and Engineering, University of Wisconsin-Madison Motivation: La1-xSrxMnO3±δ (LSM) demixing potentially influences the cathode performance for Solid Oxide Fuel Cells (SOFC) . Approach: Perform ab initio calculations to parameterize energetics on the perovskite lattice and use Monte Carlo simulations to study the LSM thermokinetics and cation demixing. Gradients in P(O2) drive demixing, but we need cation thermokinetics for prediction µO µLa µSr (La1-xSrx)MnO3±δ Ab Initio energetics of defect formation, interaction, hopping + empirical defect models P(O2) Electrolyte Kinetic Monte Carlo determination of La, Sr diffusion constants jSr jLa Air Model the rate of demixing as a function of realistic SOFC operating conditions jV_A

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